6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol

C31H36F5N9O6 — CID 167514687

About 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol

6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 167514687) has the molecular formula C31H36F5N9O6 and a molecular weight of 725.68 g/mol. Its IUPAC name is 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

• Compound Name: 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol
• PubChem CID: 167514687
• Molecular Formula: C31H36F5N9O6
• Molecular Weight: 725.68 g/mol
• Exact Mass: 725.27
• IUPAC Name: 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol
• SMILES: C=C(O)C(F)(F)F.NCCn1c(=O)n(CCN)c2c(F)c3c(c(F)c21)CC(CN1CCC2(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O2)C3
• InChI: InChI=1S/C28H33F2N9O5.C3H3F3O/c29-20-16-9-15(10-17(16)21(30)23-22(20)37(7-3-31)26(41)38(23)8-4-32)12-36-5-1-28(2-6-36)14-39(27(42)44-28)18-11-33-25-24(34-18)35-19(40)13-43-25;1-2(7)3(4,5)6/h11,15H,1-10,12-14,31-32H2,(H,34,35,40);7H,1H2
• InChIKey: VGXSJJPHQCCWQB-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 196.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.68
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol?

The IUPAC name of 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol (CID 167514687) is 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol.

What is the SMILES notation for 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol?

The canonical SMILES for 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol is C=C(O)C(F)(F)F.NCCn1c(=O)n(CCN)c2c(F)c3c(c(F)c21)CC(CN1CCC2(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O2)C3.

What is the InChIKey of 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol?

The InChIKey is VGXSJJPHQCCWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N9O5.C3H3F3O/c29-20-16-9-15(10-17(16)21(30)23-22(20)37(7-3-31)26(41)38(23)8-4-32)12-36-5-1-28(2-6-36)14-39(27(42)44-28)18-11-33-25-24(34-18)35-19(40)13-43-25;1-2(7)3(4,5)6/h11,15H,1-10,12-14,31-32H2,(H,34,35,40);7H,1H2.

What are the key properties of 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol?

6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 725.68 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[[1,3-bis(2-aminoethyl)-4,8-difluoro-2-oxo-6,7-dihydro-5H-cyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 167514687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).